NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundTubulosine
NPACT-IdNPACT01357
IUPAC-
SynonymsMarckine;Tubulosan-8'-ol, 10,11-dimethoxy-;10,11-Dimethoxytubulosan-8'-ol;10,11-Dimethoxytubulosanol;Tubulosan-8'-ol,11-dimethoxy-;Tubulosan-8'-ol, 10,11-dimethoxy- (9CI);(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;
PubChem Id72341
ClassAlkaloids
In-vitro anticancer activity 8 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyJRVWIILYWSBUMC-PRUVNFMMSA-N
InChi1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1
SMILESO(c1cc2[C@H]3N(C[C@@H]([C@H](C3)C[C@H]3NCCc4c3[nH]c3c4cc(O)cc3)CC)CCc2cc1OC)C
SMART[H]OC1=C([H])C2=C(N([H])C3=C2C([H])([H])C([H])([H])N([H])[C@]3([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]3([H])[N@@](C([H])([H])C([H])([H])C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C34)C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H])C([H])=C1[H]
CAS No.2632-29-3
Structure
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Cross Refrence in other databases
Super Natural   002632293
CTD   C009805
HIT   -
NCI-60 GI50 data   2632-29-3
Suppliers AAA Chemistry, ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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